ContaminantDB: Kinetensin 1-8

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:10:17 UTC

Update Date

2016-11-09 01:22:23 UTC

Accession Number

CHEM041049

Identification

Common Name

Kinetensin 1-8

Class

Small Molecule

Description

An 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Des-leu9)-kinetensin	ChEBI
H-Ile-ala-arg-arg-his-pro-tyr-phe-OH	ChEBI
Histamine-releasing peptide	ChEBI
I-a-R-R-H-p-y-F	ChEBI
IARRHPYF	ChEBI
Ile-ala-arg-arg-his-pro-tyr-phe	ChEBI
Kinetensin-(1-8)	ChEBI
KT(1-8)	ChEBI
L-Ile-L-ala-L-arg-L-arg-L-his-L-pro-L-tyr-L-phe	ChEBI
Ile-ala-arg-arg-his-pro-tyr-pro-tyr-phe	HMDB
Isoleucyl-alanyl-arginyl-arginyl-histidyl-prolyl-tyrosyl-prolyl-tyrosyl-phenylalanine	HMDB
1-8-Kinetensin	HMDB
L-Isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanine	HMDB
(2S)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxypropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoate	HMDB

Chemical Formula

C₅₀H₇₄N₁₆O₁₀

Average Molecular Mass

1059.224 g/mol

Monoisotopic Mass

1058.577 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

Traditional Name

SMILES

CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/t28-,29+,34-,35+,36+,37-,38-,39+,40-/m1/s1

InChI Key

KLNGALQMFAURPH-DCLZXSHISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Isoleucine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Azole
Tertiary carboxylic acid amide
Imidazole
Pyrrolidine
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Organic 1,3-dipolar compound
Azacycle
Monocarboxylic acid or derivatives
Carboximidamide
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Amine
Organonitrogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-5.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	430.94 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	297.93 m³·mol⁻¹	ChemAxon
Polarizability	110.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052u-9301100000-f5506fc27cdd8fbf22e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000001-3de3872e2555ba665b6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-7000000129-559ee84690b49408fff7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0096-9126200442-314ff9ae40a87383649d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4m-9000000046-ad47de032c9db7c07217	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-9000000312-ac2c37a7c290db88fe6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0l2f-9300000000-66b9e236ed71439fe257	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum